(2S)-2-bromo-N-(4-ethylphenyl)butanamide

C12H16BrNO — CID 51659893

IUPAC(2S)-2-bromo-N-(4-ethylphenyl)butanamide
SMILESCCc1ccc(NC(=O)[C@@H](Br)CC)cc1
InChIInChI=1S/C12H16BrNO/c1-3-9-5-7-10(8-6-9)14-12(15)11(13)4-2/h5-8,11H,3-4H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyPZTAZKQZSOKENI-NSHDSACASA-N
MW270.17 g/mol
LogP3.36
Rot. Bonds4

About (2S)-2-bromo-N-(4-ethylphenyl)butanamide

(2S)-2-bromo-N-(4-ethylphenyl)butanamide (PubChem CID 51659893) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is (2S)-2-bromo-N-(4-ethylphenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-bromo-N-(4-ethylphenyl)butanamide
PubChem CID51659893
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name(2S)-2-bromo-N-(4-ethylphenyl)butanamide
SMILESCCc1ccc(NC(=O)[C@@H](Br)CC)cc1
InChIInChI=1S/C12H16BrNO/c1-3-9-5-7-10(8-6-9)14-12(15)11(13)4-2/h5-8,11H,3-4H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyPZTAZKQZSOKENI-NSHDSACASA-N
XLogP3.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(4-bromophenyl)butanamide
CID 25219718
2-bromo-N-(4-butylphenyl)butanamide
CID 63463837
N-[4-(2-bromobutanoylamino)phenyl]-2,2-dimethylpropanamide
CID 62855176
(2R)-2-bromo-N-(4-sulfamoylphenyl)butanamide
CID 94883529
2-bromo-N-(4-phenoxyphenyl)butanamide
CID 63463042
(2S)-2-bromo-N-(4-butoxyphenyl)butanamide
CID 95970141
N-(4-ethylphenyl)-2-phenylbutanamide
CID 2905197
2-bromo-N-(3-hydroxy-4-methylphenyl)butanamide
CID 21343940
N-[4-(azepan-1-yl)phenyl]-2-bromobutanamide
CID 62855929
(2R)-N-[4-(acetylsulfamoyl)phenyl]-2-bromobutanamide
CID 95970135
2-bromo-N-(4-piperidin-1-ylphenyl)butanamide
CID 62856119
N-(4-ethylphenyl)-3,3-dimethyl-2-oxobutanamide
CID 51058469

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-N-(4-ethylphenyl)butanamide?
The IUPAC name of (2S)-2-bromo-N-(4-ethylphenyl)butanamide (CID 51659893) is (2S)-2-bromo-N-(4-ethylphenyl)butanamide.
What is the SMILES notation for (2S)-2-bromo-N-(4-ethylphenyl)butanamide?
The canonical SMILES for (2S)-2-bromo-N-(4-ethylphenyl)butanamide is CCc1ccc(NC(=O)[C@@H](Br)CC)cc1.
What is the InChIKey of (2S)-2-bromo-N-(4-ethylphenyl)butanamide?
The InChIKey is PZTAZKQZSOKENI-NSHDSACASA-N. The full InChI is InChI=1S/C12H16BrNO/c1-3-9-5-7-10(8-6-9)14-12(15)11(13)4-2/h5-8,11H,3-4H2,1-2H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-2-bromo-N-(4-ethylphenyl)butanamide?
(2S)-2-bromo-N-(4-ethylphenyl)butanamide has a molecular weight of 270.17 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-N-(4-ethylphenyl)butanamide is sourced from PubChem (CID 51659893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).